MMsINC Database Search


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MMsINC code: MMs01486662

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C21H24N2O3S/c24-21(22-18-9-2-1-3-10-18)17-8-6-11-19(15-17)27(25,26)23-14-13-16-7-4-5-12-20(16)23/h4-8,11-12,15,18H,1-3,9-10,13-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7143 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.92344	SlogP: 3.50047	Reactive groups: 0

Topological Properties
Globularity: 0.0616107	Sterimol/B1: 2.55243	Sterimol/B2: 3.89703	Sterimol/B3: 4.41796
Sterimol/B4: 9.30943	Sterimol/L: 17.0708

Surface and Volume Properties
Accessible surface: 639.17	Positive charged surface: 400.52	Negative charged surface: 238.649	Volume: 361
Hydrophobic surface: 552.406	Hydrophilic surface: 86.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.